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Compound Detail

CHEMBL2204373

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CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204373
Phase Preclinical
Structure Type MOL
InChI Key FGGHUBJAMFXTAO-YQASLYCHSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

529.0
MW (Da)
4.99
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33ClO7
MW 529.03
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 2.00

Activity Summary

IC50 7 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.96 5.96 1100.0 2
MOLT-3
CHEMBL614176
 IC50 5.85 5.85 1400.0 1
HL-60
CHEMBL383
 IC50 5.66 5.64 2200.0 2
MCF7
CHEMBL387
 IC50 5.54 5.54 2900.0 1
SK-MEL-1
CHEMBL614916
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1100.0 nM 5.96 Cytotoxicity against human U937 cells overexpressing Bcl-2 protein after 72 hrs ... 23865778
U-937 IC50 = 1100.0 nM 5.96 Cytotoxicity against human U937 cells after 72 hrs by MTT assay 23865778
MOLT-3 IC50 = 1400.0 nM 5.85 Cytotoxicity against human MOLT3 cells after 72 hrs by MTT assay 23865778
HL-60 IC50 = 2200.0 nM 5.66 Cytotoxicity against human HL60 cells overexpressing Bcl-XL protein after 72 hrs... 23865778
HL-60 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23865778
MCF7 IC50 = 2900.0 nM 5.54 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 23865778
SK-MEL-1 IC50 = 4000.0 nM 5.4 Cytotoxicity against human SK-MEL-1 cells after 72 hrs by MTT assay 23865778

Literature References

PubMed DOI Target Context # Activities
23865778 10.1021/np400172k HL-60 36
23865778 10.1021/np400172k U-937 2
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 1
23865778 10.1021/np400172k SK-MEL-1 1
23865778 10.1021/np400172k MCF7 1
23865778 10.1021/np400172k MOLT-3 1
23865778 10.1021/np400172k PBMC 1

Data from ChEMBL 36 via Core Engine